TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 409.435 | Formula: C22H23N3O5
H donors: 3 H acceptors: 4 LogP: 2.04 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)N1CCN(CC1)C(=O)NCc1ccccc1
InChi: 1S/C22H23N3O5/c1-14-19-17(27)11-16(26)12-18(19)30-21(28)20(14)24-7-9-25(10-8-24)22(29)23-13-15-5-3-2-4-6-15/h2-6,11-12,26-27H,7-10,13H2,1H3,(H,23,29)
InChiKey: QGVMZSKQBYJUMH-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-C motif) receptor 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	chemokine (C-C motif) receptor 4	360 aa	316 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0117	0.1131	0.1133
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.01	0.0885	0.0887
Mycobacterium tuberculosis	Probable esterase LipL	0.0117	0.1131	0.0738
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0067	0.0424	0.3501
Schistosoma mansoni	hypothetical protein	0.0045	0.011	0.032
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.0885	0.2567
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0424	0.1233
Brugia malayi	beta-lactamase family protein	0.0117	0.1131	0.1133
Mycobacterium leprae	conserved hypothetical protein	0.0117	0.1131	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0117	0.1131	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0049	0.0168	0.0483
Schistosoma mansoni	zinc finger protein	0.0042	0.0078	0.0227
Loa Loa (eye worm)	bromodomain containing protein	0.0038	0.002	0.002
Onchocerca volvulus		0.0117	0.1131	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0238	0.0239
Echinococcus multilocularis	tar DNA binding protein	0.0282	0.3443	1
Brugia malayi	beta-lactamase	0.0117	0.1131	0.1133
Schistosoma mansoni	tar DNA-binding protein	0.0282	0.3443	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0117	0.1131	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0238	0.0239
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.004	0.0044	0.0123
Brugia malayi	RNA binding protein	0.0282	0.3443	0.3449
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0037	0.0002	0.0005
Trypanosoma brucei	hypothetical protein, conserved	0.0117	0.1131	1
Mycobacterium ulcerans	hypothetical protein	0.0117	0.1131	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.0885	0.2571
Toxoplasma gondii	ABC1 family protein	0.0117	0.1131	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0117	0.1131	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1131	0.1133
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.004	0.0044	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0002	0.0002
Echinococcus granulosus	ubiquitin specific protease 41	0.004	0.0044	0.0123
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.0885	0.2567
Echinococcus multilocularis	zinc finger protein	0.0042	0.0078	0.0222
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0129	0.1293	0.3752
Echinococcus multilocularis	ubiquitin specific protease 41	0.004	0.0044	0.0123
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.0424	0.1229
Plasmodium vivax	hypothetical protein, conserved	0.0117	0.1131	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0037	0.0002	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0777	0.0778
Trypanosoma cruzi	hypothetical protein, conserved	0.0117	0.1131	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0044	0.0044
Mycobacterium ulcerans	esterase/lipase LipP	0.0117	0.1131	1
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.004	0.0044	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1131	0.1133
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0049	0.0168	0.0488
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.0424	0.1229
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.004	0.0044	0.0123
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0748	0.9982	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0037	0.0002	0.0005
Mycobacterium tuberculosis	Probable lipase LipD	0.0117	0.1131	0.0738
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1131	0.1133
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0129	0.1293	0.3752
Mycobacterium tuberculosis	Conserved protein	0.0117	0.1131	0.0738
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1131	0.1133
Mycobacterium tuberculosis	Conserved protein	0.0117	0.1131	0.0738
Mycobacterium leprae	Probable lipase LipE	0.0117	0.1131	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0117	0.1131	1
Schistosoma mansoni	tar DNA-binding protein	0.0282	0.3443	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.004	0.0044	0.0044
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0117	0.1131	0.3285
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0282	0.3443	0.3449
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.01	0.0885	0.0887
Schistosoma mansoni	tar DNA-binding protein	0.0282	0.3443	1
Brugia malayi	follicle stimulating hormone receptor	0.0748	0.9982	1
Mycobacterium ulcerans	lipase LipD	0.0117	0.1131	1
Mycobacterium tuberculosis	Conserved protein	0.0117	0.1131	0.0738
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0117	0.1131	0.0738
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.0885	0.2571
Leishmania major	hypothetical protein, conserved	0.0117	0.1131	1
Brugia malayi	TAR-binding protein	0.0282	0.3443	0.3449
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0424	0.1233
Brugia malayi	PHD-finger family protein	0.0054	0.024	0.024
Loa Loa (eye worm)	PHD-finger family protein	0.0045	0.011	0.011
Trypanosoma cruzi	hypothetical protein, conserved	0.0117	0.1131	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.004	0.0044	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0238	0.0239
Brugia malayi	beta-lactamase family protein	0.0117	0.1131	0.1133
Echinococcus granulosus	zinc finger protein	0.0042	0.0078	0.0222
Loa Loa (eye worm)	TAR-binding protein	0.0282	0.3443	0.3449
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1627	0.163
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0719	0.072
Trichomonas vaginalis	esterase, putative	0.0117	0.1131	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0238	0.0239
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.004	0.0044	0.0123
Schistosoma mansoni	bromodomain containing protein	0.0137	0.1401	0.407
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1131	0.1133
Brugia malayi	RNA recognition motif domain containing protein	0.0282	0.3443	0.3449
Schistosoma mansoni	tar DNA-binding protein	0.0282	0.3443	1
Loa Loa (eye worm)	beta-lactamase	0.0117	0.1131	0.1133
Mycobacterium tuberculosis	Probable lipase LipE	0.0117	0.1131	0.0738
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0117	0.1131	0.1133
Echinococcus granulosus	beta LACTamase domain containing family member	0.0117	0.1131	0.3282
Brugia malayi	Bromodomain containing protein	0.0083	0.0645	0.0646
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0647	0.0648
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0117	0.1131	0.0738
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0078	0.0573	0.1661
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0117	0.1131	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0117	0.1131	0.0738
Trichomonas vaginalis	D-aminoacylase, putative	0.0117	0.1131	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0037	0.0002	0.0005
Onchocerca volvulus		0.0117	0.1131	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0117	0.1131	0.3285
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.004	0.0044	0.0123
Onchocerca volvulus		0.0117	0.1131	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0078	0.0573	0.1661
Brugia malayi	Bromodomain containing protein	0.0162	0.1756	0.176
Schistosoma mansoni	tar DNA-binding protein	0.0282	0.3443	1
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.004	0.0044	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.0885	0.2567
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0049	0.0168	0.0483
Mycobacterium tuberculosis	Probable hydrolase	0.0117	0.1131	0.0738
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1131	0.1133
Mycobacterium ulcerans	beta-lactamase	0.0117	0.1131	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.0885	0.2571
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.0885	0.2567
Echinococcus granulosus	tar DNA binding protein	0.0282	0.3443	1
Loa Loa (eye worm)	RNA binding protein	0.0282	0.3443	0.3449
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0117	0.1131	0.3282

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.59 10'-6M	Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells	ChEMBL.	20099827

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL599996

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1097936